(Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide

C16H20FNO3S — CID 100831779

IUPAC(Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide
SMILESCS(=O)(=O)[C@@H]1CCC[C@@H](NC(=O)/C=C\c2cccc(F)c2)C1
InChIInChI=1S/C16H20FNO3S/c1-22(20,21)15-7-3-6-14(11-15)18-16(19)9-8-12-4-2-5-13(17)10-12/h2,4-5,8-10,14-15H,3,6-7,11H2,1H3,(H,18,19)/b9-8-/t14-,15-/m1/s1
InChIKeyNWBQEIWKLPHXSN-SFRZCGLPSA-N
MW325.40 g/mol
LogP2.31
Rot. Bonds4

About (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide

(Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide (PubChem CID 100831779) has the molecular formula C16H20FNO3S and a molecular weight of 325.40 g/mol. Its IUPAC name is (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide
PubChem CID100831779
Molecular FormulaC16H20FNO3S
Molecular Weight325.40 g/mol
Exact Mass325.11
IUPAC Name(Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide
SMILESCS(=O)(=O)[C@@H]1CCC[C@@H](NC(=O)/C=C\c2cccc(F)c2)C1
InChIInChI=1S/C16H20FNO3S/c1-22(20,21)15-7-3-6-14(11-15)18-16(19)9-8-12-4-2-5-13(17)10-12/h2,4-5,8-10,14-15H,3,6-7,11H2,1H3,(H,18,19)/b9-8-/t14-,15-/m1/s1
InChIKeyNWBQEIWKLPHXSN-SFRZCGLPSA-N
XLogP2.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide?
The IUPAC name of (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide (CID 100831779) is (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide is CS(=O)(=O)[C@@H]1CCC[C@@H](NC(=O)/C=C\c2cccc(F)c2)C1.
What is the InChIKey of (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide?
The InChIKey is NWBQEIWKLPHXSN-SFRZCGLPSA-N. The full InChI is InChI=1S/C16H20FNO3S/c1-22(20,21)15-7-3-6-14(11-15)18-16(19)9-8-12-4-2-5-13(17)10-12/h2,4-5,8-10,14-15H,3,6-7,11H2,1H3,(H,18,19)/b9-8-/t14-,15-/m1/s1.
What are the key properties of (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide?
(Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide has a molecular weight of 325.40 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide is sourced from PubChem (CID 100831779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).